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Ca6Ga3SnIrRh4

Alexandria ALEX

Alex-ID: agm010636099 · Space group: P-6m2 (#187)

Basic Information

Formula
Ca6Ga3SnIrRh4
Alex-ID
agm010636099
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
339.51
ų
Cell a
9.7763
Å
Cell b
9.7763
Å
Cell c
4.1018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Ga3SnIrRh4
Ca
6.00 · 40.0%
Ga
3.00 · 20.0%
Sn
1.00 · 6.7%
Ir
1.00 · 6.7%
Rh
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.6322
eV/atom
Corrected total energy
-72.8533
eV
Raw total energy
-72.8533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Ca2Sn CaGaRh Ca3(SnRh)2 Ca2GaIr2 Ca2GaRh2

Computed at

2025-02-06 22:44:24

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010636099).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010636099
data_agm010636099
_cell_length_a     9.77625
_cell_length_b     9.77625
_cell_length_c     4.10180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.50770
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.68953 0.84476 0.50000 1.00000
  Ca2 Ca 0.15524 0.84476 0.50000 1.00000
  Ca3 Ca 0.15524 0.31047 0.50000 1.00000
  Ca4 Ca 0.41697 0.20849 0.00000 1.00000
  Ca5 Ca 0.79151 0.20849 0.00000 1.00000
  Ca6 Ca 0.79151 0.58303 0.00000 1.00000
  Ga1 Ga 0.13452 0.56726 0.00000 1.00000
  Ga2 Ga 0.43274 0.56726 0.00000 1.00000
  Ga3 Ga 0.43274 0.86548 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66667 0.33333 0.50000 1.00000
  Rh1 Rh 0.33333 0.66667 0.50000 1.00000
  Rh2 Rh 0.97030 0.48515 0.50000 1.00000
  Rh3 Rh 0.51485 0.48515 0.50000 1.00000
  Rh4 Rh 0.51485 0.02970 0.50000 1.00000
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